==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-MAR-09 3GTC . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.T.TEOTICO,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28162.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 517 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 134 18.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 39 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 27.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 4 0 1 3 0 4 2 2 0 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 8 6 2 0 2 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 5 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 4 A A 0 0 81 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.1 23.7 -20.3 35.1 2 5 A P > - 0 0 58 0, 0.0 4,-2.3 0, 0.0 3,-0.4 -0.322 360.0-114.8 -59.1 149.6 24.3 -19.9 38.9 3 6 A Q H > S+ 0 0 147 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.811 113.7 60.0 -60.9 -31.1 21.2 -18.5 40.7 4 7 A Q H > S+ 0 0 107 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.926 108.3 41.7 -61.7 -49.8 23.0 -15.3 41.5 5 8 A I H > S+ 0 0 0 -3,-0.4 4,-2.5 1,-0.2 5,-0.3 0.950 115.7 52.1 -63.6 -47.1 23.6 -14.4 37.9 6 9 A N H X S+ 0 0 59 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.893 111.3 46.3 -52.8 -46.3 20.1 -15.5 37.0 7 10 A D H X S+ 0 0 41 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.924 114.6 43.8 -70.6 -44.2 18.5 -13.4 39.7 8 11 A I H X S+ 0 0 35 -4,-2.2 4,-1.3 2,-0.2 5,-0.2 0.916 115.8 49.6 -68.2 -39.1 20.4 -10.1 39.0 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.1 -5,-0.3 3,-0.6 0.975 116.6 40.1 -61.4 -52.8 19.9 -10.5 35.2 10 13 A H H 3X S+ 0 0 62 -4,-2.4 4,-1.7 -5,-0.3 -2,-0.2 0.893 114.1 52.7 -67.8 -38.6 16.2 -11.2 35.4 11 14 A R H 3< S+ 0 0 176 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.715 119.2 37.1 -66.3 -21.7 15.6 -8.6 38.1 12 15 A T H S+ 0 0 44 0, 0.0 4,-3.4 0, 0.0 5,-0.3 0.902 114.1 54.1 -60.4 -41.7 11.7 -4.1 34.2 16 19 A L H X S+ 0 0 13 -4,-1.3 4,-2.7 2,-0.2 6,-0.2 0.938 109.0 47.0 -57.2 -49.9 13.9 -2.6 31.4 17 20 A I H X>S+ 0 0 30 -4,-3.0 5,-1.5 1,-0.2 4,-1.0 0.917 116.2 46.2 -60.0 -43.7 12.1 -4.6 28.7 18 21 A E H <5S+ 0 0 139 -4,-2.1 3,-0.4 -5,-0.2 -2,-0.2 0.942 116.0 43.3 -61.4 -53.2 8.7 -3.5 30.2 19 22 A Q H <5S+ 0 0 144 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.864 122.1 38.4 -64.9 -37.1 9.7 0.2 30.6 20 23 A Q H <5S- 0 0 45 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.486 100.8-130.2 -95.7 -3.7 11.3 0.5 27.2 21 24 A K T <5 - 0 0 167 -4,-1.0 -3,-0.2 -3,-0.4 -4,-0.1 0.905 37.8-178.7 56.2 44.1 8.8 -1.7 25.3 22 25 A I < - 0 0 8 -5,-1.5 -1,-0.2 -6,-0.2 3,-0.1 -0.651 21.4-153.4 -77.8 123.3 11.7 -3.7 23.8 23 26 A P S S+ 0 0 29 0, 0.0 19,-2.6 0, 0.0 2,-0.3 0.877 74.1 3.3 -66.5 -39.1 10.3 -6.4 21.4 24 27 A G E -A 41 0A 2 17,-0.3 314,-1.5 19,-0.1 2,-0.3 -0.996 65.4-177.2-150.0 147.3 13.2 -8.8 21.8 25 28 A M E -AB 40 337A 0 15,-2.5 15,-2.6 -2,-0.3 2,-0.4 -1.000 11.2-166.8-150.3 144.8 16.5 -9.0 23.8 26 29 A A E -AB 39 336A 0 310,-2.5 310,-2.9 -2,-0.3 2,-0.4 -0.998 12.3-173.5-128.5 136.2 19.6 -11.1 24.2 27 30 A V E -AB 38 335A 0 11,-2.8 11,-2.3 -2,-0.4 2,-0.4 -0.993 7.5-169.4-130.1 136.5 22.0 -10.8 27.1 28 31 A A E -AB 37 334A 0 306,-2.1 306,-2.3 -2,-0.4 2,-0.5 -0.995 4.8-164.8-118.1 130.6 25.4 -12.5 27.8 29 32 A V E -AB 36 333A 0 7,-2.5 7,-2.1 -2,-0.4 2,-0.6 -0.977 7.5-155.0-108.0 129.7 27.2 -12.2 31.1 30 33 A I E +AB 35 332A 0 302,-2.6 302,-2.0 -2,-0.5 2,-0.4 -0.944 20.2 177.9-100.6 115.7 30.8 -13.3 31.2 31 34 A Y E > S-A 34 0A 49 3,-2.8 3,-1.8 -2,-0.6 300,-0.2 -0.989 70.1 -10.0-127.7 124.8 31.6 -14.3 34.7 32 35 A Q T 3 S- 0 0 103 297,-0.5 -1,-0.2 -2,-0.4 299,-0.2 0.904 131.9 -56.8 47.2 44.6 35.0 -15.6 35.7 33 36 A G T 3 S+ 0 0 26 297,-2.1 -1,-0.3 1,-0.2 298,-0.1 0.416 116.3 110.8 75.9 1.6 35.7 -15.7 31.9 34 37 A K E < -A 31 0A 126 -3,-1.8 -3,-2.8 296,-0.2 2,-0.2 -0.889 63.6-122.7-115.4 139.3 32.7 -18.0 31.1 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.562 20.2-174.0 -85.8 141.7 29.5 -17.0 29.2 36 39 A Y E -A 29 0A 56 -7,-2.1 -7,-2.5 -2,-0.2 2,-0.3 -0.997 17.2-149.7-131.6 127.1 25.9 -17.3 30.4 37 40 A Y E -A 28 0A 58 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.706 15.6-179.6-106.1 149.2 23.1 -16.5 27.9 38 41 A F E -A 27 0A 17 -11,-2.3 -11,-2.8 -2,-0.3 2,-0.3 -0.996 4.7-172.9-143.6 138.6 19.6 -15.0 28.3 39 42 A T E +A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.970 3.9 178.2-136.3 151.3 16.9 -14.3 25.8 40 43 A W E -A 25 0A 41 -15,-2.6 -15,-2.5 -2,-0.3 11,-0.0 -0.992 42.8 -17.0-144.5 146.9 13.5 -12.7 25.7 41 44 A G E S-A 24 0A 38 -2,-0.3 10,-2.4 -17,-0.2 2,-0.4 -0.102 86.9 -16.5 71.4-150.6 10.7 -11.8 23.3 42 45 A Y E -I 50 0B 109 -19,-2.6 3,-0.2 8,-0.3 296,-0.2 -0.830 19.5-175.6-116.7 130.3 10.6 -11.6 19.5 43 46 A A E S+ 0 0 7 6,-2.5 155,-3.0 -2,-0.4 2,-0.3 0.743 100.7 19.5 -78.1 -31.8 13.2 -11.4 16.7 44 47 A D E > -I 49 0B 20 5,-1.8 5,-1.6 153,-0.2 -1,-0.3 -0.928 67.5-169.8-142.4 112.6 10.2 -11.0 14.3 45 48 A I T > 5S+ 0 0 86 -2,-0.3 3,-1.2 -3,-0.2 -1,-0.1 0.965 87.5 48.7 -67.4 -53.6 6.8 -9.9 15.7 46 49 A A T 3 5S+ 0 0 82 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.837 119.1 37.9 -55.4 -43.9 4.8 -10.6 12.6 47 50 A K T 3 5S- 0 0 152 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.335 107.0-126.0 -94.0 4.7 6.2 -14.1 12.0 48 51 A K T < 5 + 0 0 149 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.750 49.8 162.3 59.7 31.0 6.3 -14.9 15.8 49 52 A Q E < -I 44 0B 100 -5,-1.6 -6,-2.5 1,-0.0 -5,-1.8 -0.713 30.4-137.8 -86.5 123.1 10.0 -15.8 15.7 50 53 A P E -I 42 0B 71 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.333 21.8-101.5 -77.3 158.9 11.5 -15.7 19.2 51 54 A V + 0 0 6 -10,-2.4 2,-0.2 -26,-0.1 -12,-0.1 -0.649 51.4 173.5 -72.7 134.4 14.9 -14.3 20.0 52 55 A T > - 0 0 46 -2,-0.3 3,-1.4 143,-0.1 172,-0.3 -0.789 51.1 -91.2-131.5 176.9 17.4 -17.2 20.4 53 56 A Q T 3 S+ 0 0 69 1,-0.2 172,-0.9 -2,-0.2 171,-0.2 0.626 127.4 52.2 -67.7 -9.3 21.2 -17.6 20.9 54 57 A Q T 3 S+ 0 0 91 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.413 79.9 121.2-103.5 -1.5 21.5 -17.7 17.1 55 58 A T < - 0 0 4 -3,-1.4 169,-0.5 141,-0.1 2,-0.4 -0.435 58.8-136.4 -66.8 130.6 19.5 -14.5 16.4 56 59 A L B -j 196 0C 2 139,-2.9 141,-2.1 136,-0.2 2,-0.3 -0.795 22.4-170.9 -88.8 132.0 21.5 -11.9 14.5 57 60 A F E -K 222 0D 2 165,-2.8 165,-2.2 -2,-0.4 2,-0.5 -0.929 30.2-110.3-117.3 147.3 21.2 -8.3 15.8 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.678 25.6-162.1 -72.2 120.3 22.5 -5.1 14.2 59 62 A L > - 0 0 0 161,-2.7 3,-1.8 -2,-0.5 262,-0.2 0.679 17.0-173.3 -77.2 -21.1 25.4 -3.9 16.4 60 63 A G G > - 0 0 0 160,-0.5 3,-2.3 158,-0.5 160,-0.5 -0.363 69.9 -0.3 57.3-132.4 25.3 -0.4 15.1 61 64 A S G > S+ 0 0 16 254,-0.4 3,-1.8 1,-0.3 4,-0.3 0.585 116.7 80.1 -71.6 -9.8 28.2 1.6 16.4 62 65 A V G X> S+ 0 0 0 -3,-1.8 3,-1.8 1,-0.3 4,-0.6 0.795 79.1 76.1 -59.5 -25.2 29.5 -1.3 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.3 4,-2.0 1,-0.3 3,-0.7 0.801 77.5 73.1 -49.2 -32.0 30.9 -2.2 15.1 64 67 A K H <> S+ 0 0 0 -3,-1.8 4,-2.6 153,-0.5 -1,-0.3 0.772 87.0 61.7 -60.5 -26.5 33.5 0.5 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.1 202,-0.3 -1,-0.2 0.900 105.4 46.0 -64.9 -40.1 35.2 -1.8 18.2 66 69 A F H S+ 0 0 3 -4,-1.9 5,-2.3 2,-0.2 6,-1.0 0.852 109.6 49.0 -62.6 -38.6 47.2 -3.4 10.7 75 78 A I H ><5S+ 0 0 11 -4,-1.9 3,-2.5 4,-0.2 -2,-0.2 0.974 110.5 49.7 -62.1 -55.7 49.5 -1.4 13.0 76 79 A A H 3<5S+ 0 0 19 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.827 108.0 55.0 -51.0 -37.7 50.9 -4.6 14.6 77 80 A R T 3<5S- 0 0 104 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.575 114.0-120.9 -70.8 -11.7 51.4 -6.0 11.0 78 81 A G T < 5S+ 0 0 66 -3,-2.5 -3,-0.2 -4,-0.3 -2,-0.1 0.638 81.9 118.6 76.7 17.3 53.5 -2.9 10.2 79 82 A E S - 0 0 64 -2,-0.3 3,-1.6 4,-0.1 22,-0.3 -0.996 19.5-136.6-128.3 141.5 51.1 3.8 11.7 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.4 1,-0.3 23,-0.3 0.774 109.2 59.8 -62.8 -24.3 48.7 6.0 13.7 83 86 A S T 3 S+ 0 0 29 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.584 82.6 110.2 -78.6 -11.2 51.3 8.7 13.2 84 87 A D S < S- 0 0 9 -3,-1.6 19,-2.1 1,-0.1 20,-0.2 -0.397 76.5-111.6 -63.9 137.0 51.0 8.5 9.4 85 88 A P B > -M 102 0E 57 0, 0.0 3,-1.1 0, 0.0 4,-0.4 -0.390 21.1-121.7 -64.1 148.2 49.3 11.5 7.6 86 89 A T G >> S+ 0 0 0 15,-2.5 3,-1.5 12,-0.3 4,-1.0 0.862 111.1 63.6 -55.4 -37.1 45.9 10.7 6.1 87 90 A T G 34 S+ 0 0 43 14,-0.3 -1,-0.2 1,-0.3 6,-0.2 0.728 85.5 72.8 -67.1 -23.1 47.2 11.8 2.7 88 91 A K G <4 S+ 0 0 119 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.835 110.0 31.7 -53.6 -34.6 49.8 8.9 2.7 89 92 A Y T <4 S+ 0 0 31 -3,-1.5 -2,-0.2 -4,-0.4 -1,-0.2 0.568 130.2 35.5-105.7 -13.6 46.8 6.6 2.1 90 93 A W >< + 0 0 41 -4,-1.0 3,-2.0 3,-0.1 -1,-0.2 -0.675 64.7 177.0-139.0 81.8 44.6 8.9 0.1 91 94 A P T 3 S+ 0 0 84 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.712 76.4 67.9 -58.0 -26.0 46.9 11.1 -2.1 92 95 A E T 3 S+ 0 0 108 1,-0.2 2,-1.9 2,-0.1 3,-0.2 0.546 73.6 93.8 -73.6 -8.1 43.9 12.8 -3.8 93 96 A L < + 0 0 1 -3,-2.0 -1,-0.2 1,-0.2 -3,-0.1 -0.536 48.4 146.1 -81.9 72.1 43.1 14.4 -0.4 94 97 A T + 0 0 99 -2,-1.9 -1,-0.2 3,-0.0 5,-0.1 0.601 19.3 118.1 -92.9 -14.5 45.1 17.6 -1.4 95 98 A A S > S- 0 0 24 -3,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.311 71.7-123.0 -58.8 138.2 43.1 20.3 0.3 96 99 A K G > S+ 0 0 172 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.608 101.8 75.1 -71.6 -13.6 45.4 22.0 2.9 97 100 A Q G 3 S+ 0 0 37 1,-0.2 -1,-0.3 36,-0.2 -2,-0.1 0.718 88.8 64.5 -63.5 -20.6 43.1 21.4 6.0 98 101 A W G X S+ 0 0 1 -3,-1.9 3,-2.1 2,-0.1 -12,-0.3 0.628 73.6 109.2 -81.2 -13.6 44.3 17.8 5.8 99 102 A N T < S+ 0 0 102 -3,-1.2 3,-0.1 1,-0.3 -5,-0.0 -0.482 89.7 15.0 -60.7 121.4 47.9 18.8 6.5 100 103 A G T 3 S+ 0 0 50 -2,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.419 93.2 123.2 90.0 -2.1 48.6 17.6 10.1 101 104 A I < - 0 0 1 -3,-2.1 -15,-2.5 4,-0.0 -14,-0.3 -0.860 43.2-173.1 -94.2 112.5 45.5 15.3 10.2 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.8 -17,-0.3 -19,-0.1 -0.413 41.2-101.4-100.8 171.3 46.8 11.8 11.0 103 106 A L H > S+ 0 0 0 -19,-2.1 4,-2.6 -22,-0.3 -20,-0.2 0.831 122.3 59.8 -62.9 -32.2 45.3 8.3 11.2 104 107 A L H > S+ 0 0 7 -22,-2.4 4,-1.8 -20,-0.2 6,-0.2 0.947 104.1 49.9 -56.8 -48.4 45.2 8.7 15.0 105 108 A H H 4>S+ 0 0 22 -23,-0.3 5,-2.2 1,-0.2 6,-0.6 0.918 112.7 46.4 -58.5 -44.9 43.0 11.8 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-0.7 1,-0.2 49,-0.2 0.904 112.5 49.7 -63.0 -45.8 40.6 9.9 12.4 107 110 A A H 3<5S+ 0 0 1 -4,-2.6 160,-0.5 1,-0.2 -1,-0.2 0.790 117.9 39.3 -62.3 -31.0 40.5 6.8 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.237 108.8-112.3-112.8 12.4 39.8 8.9 17.8 109 112 A Y T < 5S+ 0 0 3 -3,-0.7 37,-2.4 -4,-0.5 4,-0.2 0.754 85.1 115.0 65.8 28.0 37.4 11.6 16.4 110 113 A T < + 0 0 0 -5,-2.2 32,-3.2 -6,-0.2 33,-0.4 0.029 28.2 111.0-117.6 23.9 39.9 14.4 17.0 111 114 A A S S- 0 0 1 -6,-0.6 -1,-0.1 30,-0.2 -5,-0.1 0.703 101.6 -83.9 -69.7 -20.8 40.5 15.5 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-2.2 -3,-0.2 27,-1.4 0.702 88.7 -32.5 121.2 35.9 38.8 18.8 14.1 113 116 A G + 0 0 15 31,-0.3 3,-0.1 -4,-0.2 23,-0.1 0.742 67.0 175.3 98.0 29.7 35.0 18.4 13.7 114 117 A L - 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